methyl N-[4-[(3R)-1-(2-aminoethylcarbamoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate

C28H39FN4O4 — CID 59620426

IUPACmethyl N-[4-[(3R)-1-(2-aminoethylcarbamoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)NCCN)C2)c1
InChIInChI=1S/C28H39FN4O4/c1-3-20-8-4-9-21(18-20)25-23(11-5-12-24(25)29)28(36,13-7-15-32-27(35)37-2)22-10-6-17-33(19-22)26(34)31-16-14-30/h4-5,8-9,11-12,18,22,36H,3,6-7,10,13-17,19,30H2,1-2H3,(H,31,34)(H,32,35)/t22-,28?/m1/s1
InChIKeyHCLJRDWLGZOWIM-WZOMIXFGSA-N
MW514.64 g/mol
LogP3.76
Rot. Bonds10

About methyl N-[4-[(3R)-1-(2-aminoethylcarbamoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate

methyl N-[4-[(3R)-1-(2-aminoethylcarbamoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate (PubChem CID 59620426) has the molecular formula C28H39FN4O4 and a molecular weight of 514.64 g/mol. Its IUPAC name is methyl N-[4-[(3R)-1-(2-aminoethylcarbamoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(3R)-1-(2-aminoethylcarbamoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate
PubChem CID59620426
Molecular FormulaC28H39FN4O4
Molecular Weight514.64 g/mol
Exact Mass514.30
IUPAC Namemethyl N-[4-[(3R)-1-(2-aminoethylcarbamoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)NCCN)C2)c1
InChIInChI=1S/C28H39FN4O4/c1-3-20-8-4-9-21(18-20)25-23(11-5-12-24(25)29)28(36,13-7-15-32-27(35)37-2)22-10-6-17-33(19-22)26(34)31-16-14-30/h4-5,8-9,11-12,18,22,36H,3,6-7,10,13-17,19,30H2,1-2H3,(H,31,34)(H,32,35)/t22-,28?/m1/s1
InChIKeyHCLJRDWLGZOWIM-WZOMIXFGSA-N
XLogP3.76
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.64
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl N-[4-[(3R)-1-(2-aminoethylcarbamoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(3R)-1-(2-aminoethylcarbamoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate?
The IUPAC name of methyl N-[4-[(3R)-1-(2-aminoethylcarbamoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate (CID 59620426) is methyl N-[4-[(3R)-1-(2-aminoethylcarbamoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate.
What is the SMILES notation for methyl N-[4-[(3R)-1-(2-aminoethylcarbamoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate?
The canonical SMILES for methyl N-[4-[(3R)-1-(2-aminoethylcarbamoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate is CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)NCCN)C2)c1.
What is the InChIKey of methyl N-[4-[(3R)-1-(2-aminoethylcarbamoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate?
The InChIKey is HCLJRDWLGZOWIM-WZOMIXFGSA-N. The full InChI is InChI=1S/C28H39FN4O4/c1-3-20-8-4-9-21(18-20)25-23(11-5-12-24(25)29)28(36,13-7-15-32-27(35)37-2)22-10-6-17-33(19-22)26(34)31-16-14-30/h4-5,8-9,11-12,18,22,36H,3,6-7,10,13-17,19,30H2,1-2H3,(H,31,34)(H,32,35)/t22-,28?/m1/s1.
What are the key properties of methyl N-[4-[(3R)-1-(2-aminoethylcarbamoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate?
methyl N-[4-[(3R)-1-(2-aminoethylcarbamoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate has a molecular weight of 514.64 g/mol, XLogP of 3.76, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(3R)-1-(2-aminoethylcarbamoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate is sourced from PubChem (CID 59620426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).